3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid

C76H76N20O26S4 — CID 59319163

IUPAC3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2ccc(Nc3nc(NCCCCC(Nc4nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCCSOOO)nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCCS(=O)(=O)O)n4)C(=O)O)nc(Nc4ccc(/N=N/c5cccc(C(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)c(OCCCSOOO)c2)c1
InChIInChI=1S/C76H76N20O26S4/c97-66(98)45-11-3-15-49(37-45)89-93-53-20-24-57(62(41-53)115-29-7-33-123-121-119-107)78-72-83-71(84-73(85-72)79-59-26-22-55(43-64(59)117-31-9-35-125(109,110)111)95-91-51-17-5-13-47(39-51)68(101)102)77-28-2-1-19-61(70(105)106)82-76-87-74(80-58-25-21-54(42-63(58)116-30-8-34-124-122-120-108)94-90-50-16-4-12-46(38-50)67(99)100)86-75(88-76)81-60-27-23-56(44-65(60)118-32-10-36-126(112,113)114)96-92-52-18-6-14-48(40-52)69(103)104/h3-6,11-18,20-27,37-44,61,107-108H,1-2,7-10,19,28-36H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,109,110,111)(H,112,113,114)(H3,77,78,79,83,84,85)(H3,80,81,82,86,87,88)/b93-89+,94-90+,95-91+,96-92+
InChIKeyACJCRZYMRRDAGL-UCWWIARCSA-N
MW1813.83 g/mol
LogP16.62
Rot. Bonds53

About 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid

3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid (PubChem CID 59319163) has the molecular formula C76H76N20O26S4 and a molecular weight of 1813.83 g/mol. Its IUPAC name is 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
PubChem CID59319163
Molecular FormulaC76H76N20O26S4
Molecular Weight1813.83 g/mol
Exact Mass1812.41
IUPAC Name3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2ccc(Nc3nc(NCCCCC(Nc4nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCCSOOO)nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCCS(=O)(=O)O)n4)C(=O)O)nc(Nc4ccc(/N=N/c5cccc(C(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)c(OCCCSOOO)c2)c1
InChIInChI=1S/C76H76N20O26S4/c97-66(98)45-11-3-15-49(37-45)89-93-53-20-24-57(62(41-53)115-29-7-33-123-121-119-107)78-72-83-71(84-73(85-72)79-59-26-22-55(43-64(59)117-31-9-35-125(109,110)111)95-91-51-17-5-13-47(39-51)68(101)102)77-28-2-1-19-61(70(105)106)82-76-87-74(80-58-25-21-54(42-63(58)116-30-8-34-124-122-120-108)94-90-50-16-4-12-46(38-50)67(99)100)86-75(88-76)81-60-27-23-56(44-65(60)118-32-10-36-126(112,113)114)96-92-52-18-6-14-48(40-52)69(103)104/h3-6,11-18,20-27,37-44,61,107-108H,1-2,7-10,19,28-36H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,109,110,111)(H,112,113,114)(H3,77,78,79,83,84,85)(H3,80,81,82,86,87,88)/b93-89+,94-90+,95-91+,96-92+
InChIKeyACJCRZYMRRDAGL-UCWWIARCSA-N
XLogP16.62
TPSA657.94 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds53
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.83
LogP ≤ 516.62
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?
The IUPAC name of 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid (CID 59319163) is 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid is O=C(O)c1cccc(/N=N/c2ccc(Nc3nc(NCCCCC(Nc4nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCCSOOO)nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCCS(=O)(=O)O)n4)C(=O)O)nc(Nc4ccc(/N=N/c5cccc(C(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)c(OCCCSOOO)c2)c1.
What is the InChIKey of 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?
The InChIKey is ACJCRZYMRRDAGL-UCWWIARCSA-N. The full InChI is InChI=1S/C76H76N20O26S4/c97-66(98)45-11-3-15-49(37-45)89-93-53-20-24-57(62(41-53)115-29-7-33-123-121-119-107)78-72-83-71(84-73(85-72)79-59-26-22-55(43-64(59)117-31-9-35-125(109,110)111)95-91-51-17-5-13-47(39-51)68(101)102)77-28-2-1-19-61(70(105)106)82-76-87-74(80-58-25-21-54(42-63(58)116-30-8-34-124-122-120-108)94-90-50-16-4-12-46(38-50)67(99)100)86-75(88-76)81-60-27-23-56(44-65(60)118-32-10-36-126(112,113)114)96-92-52-18-6-14-48(40-52)69(103)104/h3-6,11-18,20-27,37-44,61,107-108H,1-2,7-10,19,28-36H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,109,110,111)(H,112,113,114)(H3,77,78,79,83,84,85)(H3,80,81,82,86,87,88)/b93-89+,94-90+,95-91+,96-92+.
What are the key properties of 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?
3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid has a molecular weight of 1813.83 g/mol, XLogP of 16.62, 53 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 59319163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).